(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C29H35Cl2N3O3 — CID 67324781

IUPAC(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(OC(=O)N(C)[C@@]2(C(=O)C3CCN(CC4CC4)CC3)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C29H35Cl2N3O3/c1-19-3-8-23(9-4-19)37-28(36)33(2)29(18-32-16-24(29)22-7-10-25(30)26(31)15-22)27(35)21-11-13-34(14-12-21)17-20-5-6-20/h3-4,7-10,15,20-21,24,32H,5-6,11-14,16-18H2,1-2H3/t24-,29+/m1/s1
InChIKeyFSKQUBXZZRKYPC-GIGWZHCTSA-N
MW544.52 g/mol
LogP5.55
Rot. Bonds7

About (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67324781) has the molecular formula C29H35Cl2N3O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID67324781
Molecular FormulaC29H35Cl2N3O3
Molecular Weight544.52 g/mol
Exact Mass543.21
IUPAC Name(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCc1ccc(OC(=O)N(C)[C@@]2(C(=O)C3CCN(CC4CC4)CC3)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C29H35Cl2N3O3/c1-19-3-8-23(9-4-19)37-28(36)33(2)29(18-32-16-24(29)22-7-10-25(30)26(31)15-22)27(35)21-11-13-34(14-12-21)17-20-5-6-20/h3-4,7-10,15,20-21,24,32H,5-6,11-14,16-18H2,1-2H3/t24-,29+/m1/s1
InChIKeyFSKQUBXZZRKYPC-GIGWZHCTSA-N
XLogP5.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 67324781) is (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is Cc1ccc(OC(=O)N(C)[C@@]2(C(=O)C3CCN(CC4CC4)CC3)CNC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is FSKQUBXZZRKYPC-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H35Cl2N3O3/c1-19-3-8-23(9-4-19)37-28(36)33(2)29(18-32-16-24(29)22-7-10-25(30)26(31)15-22)27(35)21-11-13-34(14-12-21)17-20-5-6-20/h3-4,7-10,15,20-21,24,32H,5-6,11-14,16-18H2,1-2H3/t24-,29+/m1/s1.
What are the key properties of (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?
(4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 544.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[(3R,4S)-3-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67324781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).